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1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione

1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione structure

CAS No:
14114-45-5
Formula:
C10H10N4O2
Chemical Name:
1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione
Synonyms:
7-(2-propynyl)-Theophylline; 1,3-dimethyl-7-propargylxanthine; 1,3-dimethyl-7-prop-2-ynyl-3,7-dihydro-purine-2,6-dione; Theophylline,7-(2-propynyl); 7-propargyl-1,3-dimethylxanthine; 3,7-dihydro-1,3-dimethyl-7-(2-propynyl)-1H-purine-2,6-dione; N7-propargyltheophylline; N-propargyltheophylline;Expand

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1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione Basic Attributes

Molecular Weight：

218.21200

Exact Mass：

218.08037557 g/mol

UNII：

NV128EH6B5

NSC Number：

515504

DSSTox ID：

DTXSID70161576

HScode：

2933990090

Characteristics

PSA：

61.82000

XLogP3：

-0.93310

Density：

1.31g/cm3

Boiling Point：

437.9ºC

Flash Point：

218.7ºC

Refractive Index：

1.638

Vapor Pressure：

7.19E-08mmHg at 25°C

Computed Properties

Molecular Weight:218.21
XLogP3:-0.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:218.08037557
Monoisotopic Mass:218.08037557
Topological Polar Surface Area:58.4
Heavy Atom Count:16
Complexity:386
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione

Basic Attributes
Characteristics
Computed Properties

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